2017
DOI: 10.1021/acs.jpcc.7b06480
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Rational Design and Strain Engineering of Nanoporous Boron Nitride Nanosheet Membranes for Water Desalination

Abstract: Through systematic molecular dynamics simulations we theoretically investigate the potential applications of hexagonal boron nitride (h-BN) for seawater desalination. Our results indicate that the rationally designed h-BN membranes have great permeability, selectivity, and controllability for water desalination. The size and chemistry of the pores are shown to play an important role in regulating the water flux and salt rejection. Pores with only nitrogen atoms on the edges have higher fluxes than the boron-li… Show more

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Cited by 109 publications
(99 citation statements)
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“…These properties suggest that BN would be an excellent functional material for membrane development. Latest theoretical investigations also suggest that free-standing atomically thin BN membranes could efficiently reject heavy metal ions and salts for seawater desalination [13, 14].…”
Section: Introductionmentioning
confidence: 99%
“…These properties suggest that BN would be an excellent functional material for membrane development. Latest theoretical investigations also suggest that free-standing atomically thin BN membranes could efficiently reject heavy metal ions and salts for seawater desalination [13, 14].…”
Section: Introductionmentioning
confidence: 99%
“…Water molecules (TIP3P model [ 27 ] ), ions, hydrogen group, and graphene sheet were described by the CHARMM general force field. The Lennard‐Jones parameters for B and N atoms were evaluated from literature, [ 28 ] using MP2/6‐31G level of theory to determine partial charges of functionalized BNNTs. The systems were simulated at a temperature of 300 K with a Langevin dynamics, a damping constant of 0.1 ps −1 and a time step of 2 fs in an NVT ensemble, with periodic boundary conditions imposed in all three directions.…”
Section: Methodsmentioning
confidence: 99%
“…[43,44] Due to the similar structure to graphene, h-BN is expected to have an extremely high value in the field of water treatment, which is supported by many studies. [45][46][47][48] MXene materials are transition metal carbides, nitrides, and carbonitrides, with a general chemical formula of M n+1 X n (or M n+1 X n T x ), where M, X, and T represent early transition metals, carbon and/or nitrogen, and surface functionalities added through etching (e.g., -O, -F, or -OH), respectively. [49,50] The latest review by Karahan et al [51] thoroughly discussed the preparation and physicochemical characteristics of MXene and introduced the applications of this material in the field of membrane-based separation.…”
Section: D Materials In Tfn Membranesmentioning
confidence: 99%